N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 425822
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c12c(sc(c1C)C(=O)NCc1nc3n(c1)CCS3)ncn(c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)n(cn2)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N5O2S2/c1-8-10-13(17-7-19(2)14(10)22)24-11(8)12(21)16-5-9-6-20-3-4-23-15(20)18-9/h6-7H,3-5H2,1-2H3,(H,16,21)
• InChIKey: OIIBIUQCOUXQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3653682
• LogD (pH = 7.4): 1.406883
• Log P: 1.4074408
• 摩尔折射率: 95.2705 cm^3
• 极化性: 34.42554 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3